smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)c1ccc(CNC(=O)c2c[nH]nc2-c2cc(C)c(O)cc2[O-])cc1 ZINC000049803751 221027967 /nfs/dbraw/zinc/02/79/67/221027967.db2.gz WNKKHZSNKDFQFQ-UHFFFAOYSA-N -1 3 365.389 2.929 1 0 FFAFHM CC(C)c1cc2c3c(c1[O-])OC(=O)C[C@@]3(C)[C@@H]1[C@@H](OC(=O)C1(C)C)C2=O ZINC000005721711 291057320 /nfs/dbraw/zinc/05/73/20/291057320.db2.gz BRVFBXOJAHGUQS-SQGPQFPESA-N -1 3 358.390 2.847 1 0 biogenic,in-vitro FFAFHM CCC[C@H]([NH3+])[P@](=O)([O-])C([S-])=NCc1ccc(C(=O)OCC)cc1 ZINC000049067683 205169069 /nfs/dbraw/zinc/16/90/69/205169069.db2.gz MFLYFSPXIIZVPN-CYBMUJFWSA-N -1 3 358.400 2.593 1 0 FFAFHM CCC[C@H](N)[P@](=O)([O-])C(=S)NCc1ccc(C(=O)OCC)cc1 ZINC000049067683 205169072 /nfs/dbraw/zinc/16/90/72/205169072.db2.gz MFLYFSPXIIZVPN-CYBMUJFWSA-N -1 3 358.400 2.593 1 0 FFAFHM CN1CCN(c2ccc(-c3cnc(N)nc3-c3ccccc3[O-])cc2)CC1 ZINC000071296615 136138859 /nfs/dbraw/zinc/13/88/59/136138859.db2.gz SSGOXZZURAYZGL-UHFFFAOYSA-N -1 3 361.449 2.850 1 0 FFAFHM Cc1cc(=O)c2c([O-])c3c(c(C[C@@H](O)C(C)(C)O)c2o1)OC(C)(C)C=C3 ZINC000006069569 204236448 /nfs/dbraw/zinc/23/64/48/204236448.db2.gz RYQFQWNLOIXOQQ-CQSZACIVSA-N -1 3 360.406 2.666 1 0 FFAFHM Cc1cc([O-])c2c(=O)c3c(c(C[C@@H](O)C(C)(C)O)c-2o1)OC(C)(C)C=C3 ZINC000006069569 204236451 /nfs/dbraw/zinc/23/64/51/204236451.db2.gz RYQFQWNLOIXOQQ-CQSZACIVSA-N -1 3 360.406 2.666 1 0 FFAFHM C[C@H]1CN(C2=Cc3ccccc3Cn3ccnc32)C[C@H](C)N1CCC(=O)[O-] ZINC000058582058 205277816 /nfs/dbraw/zinc/27/78/16/205277816.db2.gz ZXFALDNPMLUADA-HOTGVXAUSA-N -1 3 366.465 2.612 1 0 FFAFHM COc1cc2[n-]cc(C(=O)NCCc3ccccc3)c(=O)c2cc1OC ZINC000008772976 207249802 /nfs/dbraw/zinc/24/98/02/207249802.db2.gz LYZFGDFDUIGTCO-UHFFFAOYSA-N -1 3 352.390 2.518 3 0 FFAFHM CCc1ccccc1-c1cccc2c1cc(C(=O)NC[C@@H](N)C(=O)[O-])n2C ZINC000043077744 208300050 /nfs/dbraw/zinc/30/00/50/208300050.db2.gz NXEGCGFQDLAUJU-QGZVFWFLSA-N -1 3 365.433 2.549 1 0 FFAFHM CCc1ccccc1-c1cccc2[nH]c(C(=O)NC[C@@H](N)C(=O)[O-])cc21 ZINC000043118377 208303245 /nfs/dbraw/zinc/30/32/45/208303245.db2.gz OQLODOGGOMSJDF-MRXNPFEDSA-N -1 3 351.406 2.539 1 0 FFAFHM C[C@H]1CN(c2ccc3c(=O)c(C(=O)[O-])cn(C4CCC4)c3c2)C[C@H](C)N1 ZINC000103282373 132237202 /nfs/dbraw/zinc/23/72/02/132237202.db2.gz PPEAHANXFUBRRT-STQMWFEESA-N -1 3 355.438 2.611 1 0 FFAFHM CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1cccc2oc(=O)[n-]c21 ZINC000095602511 209084588 /nfs/dbraw/zinc/08/45/88/209084588.db2.gz HFEZTZIGAQWZAW-LBPRGKRZSA-N -1 3 350.371 2.576 1 0 FFAFHM N[C@H](Cc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000069487721 574416178 /nfs/dbraw/zinc/41/61/78/574416178.db2.gz RNMSHTFOLZWYIU-MRXNPFEDSA-N -1 3 351.406 2.682 1 0 endogenous,in-vitro FFAFHM CN(C)C[C@H]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C1 ZINC000005848757 207119311 /nfs/dbraw/zinc/11/93/11/207119311.db2.gz QTMADRQVOXAJAJ-GFCCVEGCSA-N -1 3 373.428 2.562 1 0 FFAFHM C[C@@H](CC(=O)[O-])NC(=O)C1CCC2(CC1)CCN(c1ccncc1)CC2 ZINC000028756476 136153369 /nfs/dbraw/zinc/15/33/69/136153369.db2.gz DNUZGOCLFBAJAL-HNNXBMFYSA-N -1 3 359.470 2.838 1 0 FFAFHM CCc1ccccc1-c1cccc2c1cc(C(=O)NC[C@H](N)C(=O)[O-])n2C ZINC000043077741 208299375 /nfs/dbraw/zinc/29/93/75/208299375.db2.gz NXEGCGFQDLAUJU-KRWDZBQOSA-N -1 3 365.433 2.549 1 0 FFAFHM CCCOc1ccc(NC(=O)OC)cc1-c1nc2c(c(C)nn2C)c(=O)[n-]1 ZINC000013755581 211058491 /nfs/dbraw/zinc/05/84/91/211058491.db2.gz BCSVRKXVYOXOHF-UHFFFAOYSA-N -1 3 371.397 2.599 1 0 FFAFHM C[C@H]1CN(c2ccc3c(=O)c(C(=O)[O-])cn(C(C)(C)C)c3c2)C[C@H](C)N1 ZINC000103282154 132237286 /nfs/dbraw/zinc/23/72/86/132237286.db2.gz FUKRPRFEHOSVRT-STQMWFEESA-N -1 3 357.454 2.641 1 0 FFAFHM CN(C)C[C@H](c1ccccc1)N(C)C(=O)c1cccc(NCC(=O)[O-])c1 ZINC000063882360 212035929 /nfs/dbraw/zinc/03/59/29/212035929.db2.gz QNUIMJRCFVOTTC-GOSISDBHSA-N -1 3 355.438 2.558 1 0 FFAFHM O=C([O-])CCCCCNC(=O)N1CCC2(CCN(c3ccncc3)C2)CC1 ZINC000013440566 211034698 /nfs/dbraw/zinc/03/46/98/211034698.db2.gz YPSKAALBPPNZBC-UHFFFAOYSA-N -1 3 374.485 2.729 1 0 FFAFHM C[C@@H]1CN(c2ccc3c(=O)c(C(=O)[O-])cn(C(C)(C)C)c3c2)C[C@@H](C)N1 ZINC000103282157 132237312 /nfs/dbraw/zinc/23/73/12/132237312.db2.gz FUKRPRFEHOSVRT-CHWSQXEVSA-N -1 3 357.454 2.641 1 0 FFAFHM C[C@@H]1CN(C2=Cc3ccccc3Cn3ccnc32)C[C@H](C)N1CCC(=O)[O-] ZINC000064373493 212037813 /nfs/dbraw/zinc/03/78/13/212037813.db2.gz ZXFALDNPMLUADA-IYBDPMFKSA-N -1 3 366.465 2.612 1 0 FFAFHM O=C([O-])CC1C(=O)N(Cc2ccc(Cl)c(Cl)c2)C(=O)c2cccn21 ZINC000013781424 211060264 /nfs/dbraw/zinc/06/02/64/211060264.db2.gz XOCCSXZPWVAFGY-ZDUSSCGKSA-N -1 3 367.188 2.993 1 0 FFAFHM CCCOc1ccc(NC(C)=O)cc1-c1nc2c(c(C)nn2CC)c(=O)[n-]1 ZINC000013755578 211057992 /nfs/dbraw/zinc/05/79/92/211057992.db2.gz UZTKOBHZLUXWPU-UHFFFAOYSA-N -1 3 369.425 2.862 1 0 FFAFHM O=C(N[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccc([O-])cc1 ZINC000013601670 211043054 /nfs/dbraw/zinc/04/30/54/211043054.db2.gz YUNMDDZUUKCCKX-HXUWFJFHSA-N -1 3 371.396 2.938 1 0 FFAFHM Cc1c2c([O-])cc(O)cc2oc(=O)c1N1CCN(Cc2ccccc2)CC1 ZINC000096914580 132226150 /nfs/dbraw/zinc/22/61/50/132226150.db2.gz ODESIOJLTXIBBK-UHFFFAOYSA-N -1 3 366.417 2.835 1 0 FFAFHM [O-][C@@]1(C(F)(F)F)C[C@](O)(C(F)(F)F)Nc2cc(-c3ccccc3)nn21 ZINC000013123723 211024499 /nfs/dbraw/zinc/02/44/99/211024499.db2.gz PMLQNCYFCMZPGS-NWDGAFQWSA-N -1 3 367.249 2.824 1 0 FFAFHM CC(=O)n1c2ccccc2c([O-])c1N1CCN(c2ccc(F)cc2)CC1 ZINC000102437882 132234951 /nfs/dbraw/zinc/23/49/51/132234951.db2.gz QARVMKHITSNGDR-HXUWFJFHSA-N -1 3 353.397 2.523 1 0 FFAFHM CCCC[C@H](CN([O-])C=O)C(=O)N1CCC[C@H]1c1nc2ccccc2[nH]1 ZINC000040828001 581092760 /nfs/dbraw/zinc/09/27/60/581092760.db2.gz UAMIOXFYSOXLHT-PBHICJAKSA-N -1 3 358.442 2.880 1 0 FFAFHM CC(C)c1csc(C2N=NC(=S)N2NC(=O)c2ccc([O-])cc2)n1 ZINC000064453855 221145983 /nfs/dbraw/zinc/14/59/83/221145983.db2.gz MJPPKRGXMDHRDH-UHFFFAOYSA-N -1 3 361.452 2.903 1 0 FFAFHM C[C@@](O)(C(=O)Nc1ccc(C(=O)c2ccccc2)cc1[O-])C(F)(F)F ZINC000001539876 219410614 /nfs/dbraw/zinc/41/06/14/219410614.db2.gz GRZXMPCZLPYDIS-MRXNPFEDSA-N -1 3 353.296 2.875 1 0 FFAFHM COc1cc2c(cc1OC)[C@@H]1Cc3cc([O-])cc(OC)c3C(=O)N1CC2 ZINC000049032855 221018064 /nfs/dbraw/zinc/01/80/64/221018064.db2.gz UALWDWYWZUWYRH-HNNXBMFYSA-N -1 3 355.390 2.714 1 0 FFAFHM CN(C)C[C@@H](c1ccccc1)N(C)C(=O)c1cccc(NCC(=O)[O-])c1 ZINC000063882358 221145504 /nfs/dbraw/zinc/14/55/04/221145504.db2.gz QNUIMJRCFVOTTC-SFHVURJKSA-N -1 3 355.438 2.558 1 0 FFAFHM O=C([O-])CCCCC(=O)N1CCC2(CC1)CCN(c1ccncc1)CC2 ZINC000028756270 136153351 /nfs/dbraw/zinc/15/33/51/136153351.db2.gz ATLVGYXVTSMMQV-UHFFFAOYSA-N -1 3 359.470 2.936 1 0 FFAFHM N[C@@H](Cc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000069487723 574416183 /nfs/dbraw/zinc/41/61/83/574416183.db2.gz RNMSHTFOLZWYIU-INIZCTEOSA-N -1 3 351.406 2.682 1 0 endogenous,in-vitro FFAFHM CCc1ccccc1-c1cccc2[nH]c(C(=O)NC[C@H](N)C(=O)[O-])cc21 ZINC000043118372 205101449 /nfs/dbraw/zinc/10/14/49/205101449.db2.gz OQLODOGGOMSJDF-INIZCTEOSA-N -1 3 351.406 2.539 1 0 FFAFHM CSc1nc2nc(-c3ccco3)nn2c(=NC(=O)Nc2ccccc2)[n-]1 ZINC000049070895 205169523 /nfs/dbraw/zinc/16/95/23/205169523.db2.gz AIUWWXNDBNYFMD-UHFFFAOYSA-N -1 3 367.394 2.567 1 0 FFAFHM CCOC(=O)C1=CCCC[C@H]1[N-]S(=O)(=O)c1ccc(F)cc1Cl ZINC000040392806 205067414 /nfs/dbraw/zinc/06/74/14/205067414.db2.gz BQIJDYGILSBNPU-CYBMUJFWSA-N -1 3 361.822 2.799 1 0 FFAFHM O=C([O-])C1=NO[C@@H](c2ccc(N3CCN(Cc4ccccc4)CC3)cc2)C1 ZINC000040420440 136119810 /nfs/dbraw/zinc/11/98/10/136119810.db2.gz JLXJLERJOBFDSE-HXUWFJFHSA-N -1 3 365.433 2.911 1 0 FFAFHM O=[N+]([O-])C(=C(Cl)C(Cl)N1CCOCC1)c1nc2ccccc2[n-]1 ZINC000001860589 204020688 /nfs/dbraw/zinc/02/06/88/204020688.db2.gz CJCLURGDRRUBOM-ACCUITESSA-N -1 3 357.197 2.949 1 0 FFAFHM COc1ccc(C[C@@H]2NCCc3cc4c(cc32)OCO4)c(C(=O)[O-])c1OC ZINC000058487454 205276559 /nfs/dbraw/zinc/27/65/59/205276559.db2.gz KMFUNEOFNWQPNI-AWEZNQCLSA-N -1 3 371.389 2.560 1 0 FFAFHM O=C(Nc1ccc(C(F)(F)F)cc1)C1=C([O-])C(=O)N(c2ccccc2)C1 ZINC000169344692 206253372 /nfs/dbraw/zinc/25/33/72/206253372.db2.gz NUBPKCKSKOTMDF-AWEZNQCLSA-N -1 3 362.307 2.876 1 0 FFAFHM C[C@@H]1CN(c2ccc3c(=O)c(C(=O)[O-])cn(C4CCC4)c3c2)C[C@H](C)N1 ZINC000103282371 132237133 /nfs/dbraw/zinc/23/71/33/132237133.db2.gz PPEAHANXFUBRRT-BETUJISGSA-N -1 3 355.438 2.611 1 0 FFAFHM COc1cc([O-])c2c(c1)O[C@H](c1ccc(OC)c(OC)c1)[C@H](OC)C2=O ZINC000006484693 204249568 /nfs/dbraw/zinc/24/95/68/204249568.db2.gz YMHBIMMCQPKHPJ-RTBURBONSA-N -1 3 360.362 2.749 1 0 FFAFHM C[C@@H]1CN(c2ccc3c(=O)c(C(=O)[O-])cn(C4CCC4)c3c2)C[C@@H](C)N1 ZINC000103282375 132237336 /nfs/dbraw/zinc/23/73/36/132237336.db2.gz PPEAHANXFUBRRT-CHWSQXEVSA-N -1 3 355.438 2.611 1 0 FFAFHM CCOC(=O)C1=CCCC[C@@H]1[N-]S(=O)(=O)c1ccc(F)cc1Cl ZINC000040392805 208250885 /nfs/dbraw/zinc/25/08/85/208250885.db2.gz BQIJDYGILSBNPU-ZDUSSCGKSA-N -1 3 361.822 2.799 1 0 FFAFHM CC[C@H]1CCc2cc(N)cc(-c3nc4c(c(C)nn4CC)c(=O)[n-]3)c2O1 ZINC000045322477 208329122 /nfs/dbraw/zinc/32/91/22/208329122.db2.gz FTPSXNQITGFFEU-ZDUSSCGKSA-N -1 3 353.426 2.801 1 0 FFAFHM C[C@@H]1CN(c2ccc3c(=O)c(C(=O)[O-])cn(C(C)(C)C)c3c2)C[C@H](C)N1 ZINC000103282151 132237250 /nfs/dbraw/zinc/23/72/50/132237250.db2.gz FUKRPRFEHOSVRT-BETUJISGSA-N -1 3 357.454 2.641 1 0 FFAFHM Cn1cc2c(n1)nc([N-]C(=O)Nc1ccco1)n1nc(-c3ccco3)nc21 ZINC000013683606 220085684 /nfs/dbraw/zinc/08/56/84/220085684.db2.gz JFYMKBXIBSTVJQ-UHFFFAOYSA-N -1 3 364.325 2.508 1 0 FFAFHM C[N-]S(=O)(=O)c1c2nonc2ccc1Nc1cc(F)cc(Cl)c1 ZINC000095595100 209083517 /nfs/dbraw/zinc/08/35/17/209083517.db2.gz HAVXJGIRCXJSBU-UHFFFAOYSA-N -1 3 356.766 2.667 1 0 FFAFHM O=C([O-])C1CC[NH+](Cc2ccc(-c3ccccc3-c3nnn[n-]3)cc2)CC1 ZINC000098083891 209204322 /nfs/dbraw/zinc/20/43/22/209204322.db2.gz BAEBABIKCWJWDT-UHFFFAOYSA-N -1 3 363.421 2.830 1 0 FFAFHM O=C([O-])C1CC[NH+](Cc2ccc(-c3ccccc3-c3nn[n-]n3)cc2)CC1 ZINC000098083891 209204329 /nfs/dbraw/zinc/20/43/29/209204329.db2.gz BAEBABIKCWJWDT-UHFFFAOYSA-N -1 3 363.421 2.830 1 0 FFAFHM C[C@@H]([C@H]1CCN(c2ccc(OCc3ccccc3)cc2)C1=O)N([O-])C=O ZINC000013490359 581094762 /nfs/dbraw/zinc/09/47/62/581094762.db2.gz VJDIWGRVXNTKIX-HNAYVOBHSA-N -1 3 354.406 2.855 1 0 FFAFHM COc1ccc(C[C@H]2NCCc3cc4c(cc32)OCO4)c(C(=O)[O-])c1OC ZINC000058487429 212012691 /nfs/dbraw/zinc/01/26/91/212012691.db2.gz KMFUNEOFNWQPNI-CQSZACIVSA-N -1 3 371.389 2.560 1 0 FFAFHM CNC(=O)c1cc2c(cncc2Oc2ccc(-c3nnn[n-]3)cc2)s1 ZINC000013864418 211063832 /nfs/dbraw/zinc/06/38/32/211063832.db2.gz FRUSEGAEKFSWHN-UHFFFAOYSA-N -1 3 352.379 2.628 1 0 FFAFHM CNC(=O)c1cc2c(cncc2Oc2ccc(-c3nn[n-]n3)cc2)s1 ZINC000013864418 211063836 /nfs/dbraw/zinc/06/38/36/211063836.db2.gz FRUSEGAEKFSWHN-UHFFFAOYSA-N -1 3 352.379 2.628 1 0 FFAFHM [O-][C@]1(C(F)(F)F)C[C@](O)(C(F)(F)F)Nc2cc(-c3ccccc3)nn21 ZINC000013123725 211024735 /nfs/dbraw/zinc/02/47/35/211024735.db2.gz PMLQNCYFCMZPGS-RYUDHWBXSA-N -1 3 367.249 2.824 1 0 FFAFHM COc1cc(-c2cc([O-])c3c(=O)c(OC)c(OC)c(OC)c-3o2)ccc1O ZINC000000689777 210224836 /nfs/dbraw/zinc/22/48/36/210224836.db2.gz UBZBPKARIHPOEC-UHFFFAOYSA-N -1 3 374.345 2.906 1 0 FFAFHM COc1cc(-c2cc(=O)c3c([O-])c(OC)c(OC)c(OC)c3o2)ccc1O ZINC000000689777 210224843 /nfs/dbraw/zinc/22/48/43/210224843.db2.gz UBZBPKARIHPOEC-UHFFFAOYSA-N -1 3 374.345 2.906 1 0 FFAFHM CCOC(=O)[C@]([O-])(c1c(C)[nH]c2ccc(C(=O)OC)cc21)C(F)(F)F ZINC000071317719 221342312 /nfs/dbraw/zinc/34/23/12/221342312.db2.gz JPWPCOAWTOCZSC-OAHLLOKOSA-N -1 3 359.300 2.576 1 0 FFAFHM CCCC[C@H](CN([O-])C=O)C(=O)N[C@H](C(=O)c1ccco1)C(C)(C)C ZINC000013588281 211041669 /nfs/dbraw/zinc/04/16/69/211041669.db2.gz VAACCYXFCGCYPX-CZUORRHYSA-N -1 3 352.431 2.647 1 0 FFAFHM CCCc1cc(=O)[n-]c(-c2ccccc2CN(C)CCn2cccn2)n1 ZINC000023581076 211391433 /nfs/dbraw/zinc/39/14/33/211391433.db2.gz FYWAMCSDTNOXQK-UHFFFAOYSA-N -1 3 351.454 2.718 1 0 FFAFHM N[C@H](C(=O)N1CC[C@H](F)C1)[C@@H](C(=O)[O-])c1ccc(-c2ccc(F)cc2)cc1 ZINC000014947751 211107016 /nfs/dbraw/zinc/10/70/16/211107016.db2.gz DTKVWZHRUMDYLF-BZSNNMDCSA-N -1 3 374.387 2.559 1 0 FFAFHM O=c1cc(N2CCOCC2)nc(NCc2c(Cl)cccc2Cl)[n-]1 ZINC000095573736 132215619 /nfs/dbraw/zinc/21/56/19/132215619.db2.gz AQHVBRKMOAEZAZ-UHFFFAOYSA-N -1 3 355.225 2.525 1 0 FFAFHM CCCCn1c([O-])c2[nH]c(-c3ccc(Br)cc3)nc2nc1=O ZINC000013472990 211036543 /nfs/dbraw/zinc/03/65/43/211036543.db2.gz RXFILCYMWCQBBJ-UHFFFAOYSA-N -1 3 363.215 2.643 1 0 FFAFHM COc1ccc(-c2cc(O)c3c(=O)c(OC)c(OC)c([O-])c-3o2)cc1OC ZINC000096910398 222137992 /nfs/dbraw/zinc/13/79/92/222137992.db2.gz YMZYQFDBQUZFJS-UHFFFAOYSA-N -1 3 374.345 2.906 1 0 FFAFHM COc1ccc(-c2cc([O-])c3c(=O)c(OC)c(OC)c(O)c-3o2)cc1OC ZINC000096910398 222137994 /nfs/dbraw/zinc/13/79/94/222137994.db2.gz YMZYQFDBQUZFJS-UHFFFAOYSA-N -1 3 374.345 2.906 1 0 FFAFHM C[C@@H]1CN(C2=Cc3ccccc3Cn3ccnc32)C[C@@H](C)N1CCC(=O)[O-] ZINC000064373494 212037053 /nfs/dbraw/zinc/03/70/53/212037053.db2.gz ZXFALDNPMLUADA-HZPDHXFCSA-N -1 3 366.465 2.612 1 0 FFAFHM CC1(C)Oc2ccc(-c3coc4cc([O-])cc([O-])c4c3=O)cc2C[C@@H]1O ZINC000015215982 210181587 /nfs/dbraw/zinc/18/15/87/210181587.db2.gz HUHGGORLMLOUCC-KRWDZBQOSA-N -1 3 354.358 2.946 1 0 FFAFHM Cn1cc2c(n1)nc([N-]C(=O)Nc1ccoc1)n1nc(-c3ccco3)nc21 ZINC000013683610 211048162 /nfs/dbraw/zinc/04/81/62/211048162.db2.gz UDHWGJQMGQXHLV-UHFFFAOYSA-N -1 3 364.325 2.508 1 0 FFAFHM C=Cn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[C@H]4CC[C@@H](C3)N4C)cc21 ZINC000013650313 211046452 /nfs/dbraw/zinc/04/64/52/211046452.db2.gz GUFZCQOYIKWMOS-OLZOCXBDSA-N -1 3 371.412 2.612 1 0 FFAFHM COc1ccc2c(c1)O[C@]1(C)C[C@H]2C(=C([O-])c2ccccc2OC)C(=O)N1 ZINC000013139557 211026814 /nfs/dbraw/zinc/02/68/14/211026814.db2.gz OABCLKMPOUYXKO-FYINFDKHSA-N -1 3 367.401 2.915 1 0 FFAFHM CC1(C)CN=C2C(=O)c3cc([N-]S(=O)(=O)c4ccccc4)ccc3N2C1 ZINC000038238488 517513325 /nfs/dbraw/zinc/51/33/25/517513325.db2.gz AKXKXHUDKWGXFD-UHFFFAOYSA-N -1 3 369.446 2.928 1 0 FFAFHM COc1c2c(c3c4c1ccnc4C(=O)c1ccc([O-])c(OC)c1-3)OCO2 ZINC000003594913 291061277 /nfs/dbraw/zinc/06/12/77/291061277.db2.gz ZLFKJSKABHQLAQ-UHFFFAOYSA-N -1 3 351.314 2.898 1 0 biogenic,in-vitro FFAFHM CCCC[C@@H]([NH3+])[P@](=O)([O-])C([S-])=NCc1ccccc1C(=O)OC ZINC000049069536 221019089 /nfs/dbraw/zinc/01/90/89/221019089.db2.gz KZVJJQCEPZDUJY-ZDUSSCGKSA-N -1 3 358.400 2.593 1 0 FFAFHM CCCC[C@@H](N)[P@](=O)([O-])C(=S)NCc1ccccc1C(=O)OC ZINC000049069536 221019092 /nfs/dbraw/zinc/01/90/92/221019092.db2.gz KZVJJQCEPZDUJY-ZDUSSCGKSA-N -1 3 358.400 2.593 1 0 FFAFHM Nc1ncc(-c2ccc(CN3CCOCC3)cc2)c(-c2ccccc2[O-])n1 ZINC000071329397 221343562 /nfs/dbraw/zinc/34/35/62/221343562.db2.gz JRWKQPCXTHOXAS-UHFFFAOYSA-N -1 3 362.433 2.931 1 0 FFAFHM [O-]c1ccccc1Oc1ncc(Br)c(N2CCOCC2)n1 ZINC000002488754 132383600 /nfs/dbraw/zinc/38/36/00/132383600.db2.gz PFSOSTBHAWTKKQ-UHFFFAOYSA-N -1 3 352.188 2.574 3 0 FFAFHM COc1cc(OC)c2c(=O)c(OC)c(-c3cc(O)c(OC)cc3[O-])oc2c1 ZINC000014436492 560221422 /nfs/dbraw/zinc/22/14/22/560221422.db2.gz YXRNTXFGNDFPHS-UHFFFAOYSA-N -1 3 374.345 2.906 1 0 biogenic,in-vitro FFAFHM